CID 12396111

65923-20-8

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CN1C=C(C2=C(C=CC=C21)C(=O)OC)C=O

InChI

InChI=1S/C12H11NO3/c1-13-6-8(7-14)11-9(12(15)16-2)4-3-5-10(11)13/h3-7H,1-2H3

InChIKey

AICKYZOVKLTAFW-UHFFFAOYSA-N

Compound name

methyl 3-formyl-1-methylindole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 217.0739 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.081176	144.0
[M+Na]+	240.063118	155.5
[M-H]-	216.066624	148.5
[M+NH4]+	235.107723	164.8
[M+K]+	256.037058	152.9
[M+H-H2O]+	200.071160	138.0
[M+HCOO]-	262.072101	168.4
[M+CH3COO]-	276.087751	188.2
[M+Na-2H]-	238.048566	149.1
[M]+	217.07335142	149.9
[M]-	217.07444858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe